# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JTJ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O0 O 6.01500 3.48300 -1.12900 1.000 C1 C 3.91500 5.16800 -0.32400 1.000 O2 O 4.55500 7.11100 0.96500 1.000 C3 C 5.82000 5.07400 1.28600 1.000 C4 C 6.75600 5.41500 0.12200 1.000 C5 C 15.97500 -15.17200 1.96400 1.000 C6 C 15.97800 -13.64400 2.03200 1.000 C7 C 14.66600 -13.10500 1.45800 1.000 C8 C 14.67000 -11.57700 1.52600 1.000 C9 C 13.35800 -11.03800 0.95200 1.000 C10 C 13.36100 -9.50900 1.02000 1.000 C11 C 12.04900 -8.97000 0.44600 1.000 C12 C 12.05200 -7.44200 0.51300 1.000 C13 C 10.74000 -6.90300 -0.06000 1.000 C14 C 10.74400 -5.37500 0.00700 1.000 C15 C 9.43200 -4.83600 -0.56700 1.000 C16 C 9.43500 -3.30700 -0.49900 1.000 C17 C 8.12300 -2.76900 -1.07300 1.000 C18 C 8.12700 -1.24000 -1.00500 1.000 C19 C 6.81500 -0.70100 -1.57900 1.000 O20 O 5.72700 -1.11400 -0.75000 1.000 C21 C 6.86800 0.82700 -1.62700 1.000 O22 O 7.95600 1.24000 -2.45600 1.000 C23 C 5.55600 1.36600 -2.20100 1.000 C24 C 5.66100 2.88200 -2.37600 1.000 C25 C 6.13900 4.90600 -1.18400 1.000 O26 O 8.02300 4.78700 0.32800 1.000 O27 O 6.35200 5.61000 2.49900 1.000 O28 O 4.84700 5.49100 -1.35800 1.000 C29 C 2.56600 5.82200 -0.62900 1.000 O30 O 2.02000 5.25300 -1.82100 1.000 C31 C 4.44300 5.68700 1.01600 1.000 C32 C 4.37800 7.75300 2.22900 1.000 C33 C 4.51600 9.24400 2.05900 1.000 C34 C 3.40400 10.01400 1.77200 1.000 C35 C 3.53200 11.38100 1.61500 1.000 C36 C 4.77100 11.97900 1.74500 1.000 C37 C 4.91100 13.46900 1.56800 1.000 C38 C 5.88300 11.21000 2.03300 1.000 C39 C 5.75500 9.84300 2.19500 1.000 N40 N 4.45800 1.05600 -1.28300 1.000 C41 C 3.19700 0.95900 -1.74900 1.000 O42 O 2.97200 1.12900 -2.92800 1.000 C43 C 2.06700 0.64000 -0.80400 1.000 C44 C 0.75100 0.58900 -1.58300 1.000 C45 C -0.39700 0.26400 -0.62400 1.000 C46 C -1.71300 0.21300 -1.40200 1.000 C47 C -2.86000 -0.11100 -0.44400 1.000 C48 C -4.17600 -0.16200 -1.22200 1.000 C49 C -5.32400 -0.48600 -0.26300 1.000 C50 C -6.64000 -0.53700 -1.04200 1.000 C51 C -7.78700 -0.86200 -0.08300 1.000 C52 C -9.10400 -0.91300 -0.86100 1.000 C53 C -10.25100 -1.23700 0.09800 1.000 C54 C -11.56700 -1.28800 -0.68100 1.000 C55 C -12.71400 -1.61200 0.27800 1.000 C56 C -14.03100 -1.66300 -0.50000 1.000 C57 C -15.17800 -1.98700 0.45800 1.000 C58 C -16.49400 -2.03900 -0.32000 1.000 C59 C -17.64200 -2.36300 0.63900 1.000 C60 C -18.95800 -2.41400 -0.14000 1.000 C61 C -20.10500 -2.73800 0.81900 1.000 C62 C -21.42100 -2.78900 0.04100 1.000 C63 C -22.56900 -3.11300 1.00000 1.000 C64 C -23.88500 -3.16400 0.22100 1.000 C65 C -25.03200 -3.48900 1.18000 1.000 C66 C -26.34800 -3.54000 0.40200 1.000 C67 C -27.49600 -3.86400 1.36000 1.000 H68 H 3.79100 4.08600 -0.27100 1.000 H69 H 5.72700 3.99200 1.37400 1.000 H70 H 6.88800 6.49500 0.06500 1.000 H71 H 15.87500 -15.49000 0.92600 1.000 H72 H 16.90900 -15.55600 2.37300 1.000 H73 H 15.13800 -15.56000 2.54500 1.000 H74 H 16.07800 -13.32600 3.07000 1.000 H75 H 16.81500 -13.25600 1.45100 1.000 H76 H 14.56600 -13.42200 0.42000 1.000 H77 H 13.82900 -13.49300 2.03900 1.000 H78 H 14.76900 -11.25900 2.56400 1.000 H79 H 15.50700 -11.18900 0.94500 1.000 H80 H 13.25700 -11.35500 -0.08600 1.000 H81 H 12.52100 -11.42500 1.53300 1.000 H82 H 13.46100 -9.19200 2.05700 1.000 H83 H 14.19800 -9.12200 0.43900 1.000 H84 H 11.94900 -9.28800 -0.59200 1.000 H85 H 11.21200 -9.35800 1.02600 1.000 H86 H 12.15200 -7.12400 1.55100 1.000 H87 H 12.88900 -7.05400 -0.06700 1.000 H88 H 10.64000 -7.22100 -1.09900 1.000 H89 H 9.90300 -7.29100 0.52000 1.000 H90 H 10.84400 -5.05700 1.04500 1.000 H91 H 11.58100 -4.98700 -0.57400 1.000 H92 H 9.33200 -5.15300 -1.60500 1.000 H93 H 8.59500 -5.22300 0.01400 1.000 H94 H 9.53500 -2.99000 0.53900 1.000 H95 H 10.27200 -2.92000 -1.08000 1.000 H96 H 8.02300 -3.08600 -2.11100 1.000 H97 H 7.28600 -3.15600 -0.49200 1.000 H98 H 8.22700 -0.92300 0.03300 1.000 H99 H 8.96400 -0.85200 -1.58600 1.000 H100 H 6.67200 -1.09100 -2.58700 1.000 H101 H 5.78800 -0.80200 0.16400 1.000 H102 H 7.01100 1.21700 -0.61900 1.000 H103 H 7.93500 0.86600 -3.34800 1.000 H104 H 5.36500 0.90000 -3.16700 1.000 H105 H 4.70200 3.27600 -2.71100 1.000 H106 H 6.42600 3.11000 -3.11900 1.000 H107 H 6.78000 5.18200 -2.02000 1.000 H108 H 8.66600 4.96000 -0.37300 1.000 H109 H 7.22800 5.27000 2.72900 1.000 H110 H 1.88300 5.65000 0.20200 1.000 H111 H 2.70600 6.89400 -0.77000 1.000 H112 H 1.16300 5.62100 -2.07600 1.000 H113 H 3.75500 5.40400 1.81300 1.000 H114 H 3.38600 7.52300 2.61800 1.000 H115 H 5.13400 7.39600 2.92800 1.000 H116 H 2.43600 9.54600 1.67000 1.000 H117 H 2.66300 11.98200 1.39000 1.000 H118 H 5.11100 13.69300 0.52000 1.000 H119 H 3.98700 13.96000 1.87500 1.000 H120 H 5.73600 13.83200 2.18100 1.000 H121 H 6.85200 11.67700 2.13500 1.000 H122 H 6.62300 9.24200 2.42000 1.000 H123 H 4.63800 0.92000 -0.33900 1.000 H124 H 2.24900 -0.32700 -0.33400 1.000 H125 H 2.00500 1.41100 -0.03700 1.000 H126 H 0.56900 1.55500 -2.05300 1.000 H127 H 0.81200 -0.18300 -2.35000 1.000 H128 H -0.21500 -0.70200 -0.15300 1.000 H129 H -0.45800 1.03600 0.14300 1.000 H130 H -1.89500 1.17900 -1.87300 1.000 H131 H -1.65100 -0.55900 -2.17000 1.000 H132 H -2.67900 -1.07700 0.02700 1.000 H133 H -2.92200 0.66100 0.32400 1.000 H134 H -4.35800 0.80400 -1.69200 1.000 H135 H -4.11500 -0.93400 -1.98900 1.000 H136 H -5.14200 -1.45300 0.20700 1.000 H137 H -5.38500 0.28600 0.50400 1.000 H138 H -6.82200 0.42900 -1.51200 1.000 H139 H -6.57900 -1.30900 -1.80900 1.000 H140 H -7.60600 -1.82800 0.38800 1.000 H141 H -7.84900 -0.09000 0.68400 1.000 H142 H -9.28500 0.05400 -1.33200 1.000 H143 H -9.04200 -1.68400 -1.62800 1.000 H144 H -10.06900 -2.20300 0.56800 1.000 H145 H -10.31200 -0.46500 0.86500 1.000 H146 H -11.74900 -0.32200 -1.15100 1.000 H147 H -11.50600 -2.06000 -1.44800 1.000 H148 H -12.53300 -2.57800 0.74800 1.000 H149 H -12.77600 -0.84000 1.04500 1.000 H150 H -14.21200 -0.69700 -0.97100 1.000 H151 H -13.96900 -2.43500 -1.26800 1.000 H152 H -14.99600 -2.95400 0.92900 1.000 H153 H -15.23900 -1.21500 1.22600 1.000 H154 H -16.67600 -1.07200 -0.79000 1.000 H155 H -16.43300 -2.81000 -1.08700 1.000 H156 H -17.46000 -3.32900 1.10900 1.000 H157 H -17.70300 -1.59100 1.40600 1.000 H158 H -19.13900 -1.44700 -0.61000 1.000 H159 H -18.89600 -3.18600 -0.90700 1.000 H160 H -19.92300 -3.70400 1.29000 1.000 H161 H -20.16600 -1.96600 1.58600 1.000 H162 H -21.60300 -1.82300 -0.43000 1.000 H163 H -21.36000 -3.56100 -0.72600 1.000 H164 H -22.38700 -4.08000 1.47000 1.000 H165 H -22.63000 -2.34100 1.76700 1.000 H166 H -24.06600 -2.19800 -0.24900 1.000 H167 H -23.82300 -3.93600 -0.54600 1.000 H168 H -24.85000 -4.45500 1.65100 1.000 H169 H -25.09400 -2.71700 1.94700 1.000 H170 H -26.53000 -2.57300 -0.06900 1.000 H171 H -26.28700 -4.31200 -0.36600 1.000 H172 H -27.31400 -4.83000 1.83100 1.000 H173 H -27.55700 -3.09200 2.12800 1.000 H174 H -28.43300 -3.90000 0.80600 1.000